2-chloro-5-[[5-chloro-6-(difluoromethyl)pyrimidin-4-yl]methyl]-4-fluorobenzoic acid

C13H7Cl2F3N2O2 — CID 174453803

IUPAC2-chloro-5-[[5-chloro-6-(difluoromethyl)pyrimidin-4-yl]methyl]-4-fluorobenzoic acid
SMILESO=C(O)c1cc(Cc2ncnc(C(F)F)c2Cl)c(F)cc1Cl
InChIInChI=1S/C13H7Cl2F3N2O2/c14-7-3-8(16)5(1-6(7)13(21)22)2-9-10(15)11(12(17)18)20-4-19-9/h1,3-4,12H,2H2,(H,21,22)
InChIKeyRFGINPUELYGCKV-UHFFFAOYSA-N
MW351.11 g/mol
LogP4.15
Rot. Bonds4

About 2-chloro-5-[[5-chloro-6-(difluoromethyl)pyrimidin-4-yl]methyl]-4-fluorobenzoic acid

2-chloro-5-[[5-chloro-6-(difluoromethyl)pyrimidin-4-yl]methyl]-4-fluorobenzoic acid (PubChem CID 174453803) has the molecular formula C13H7Cl2F3N2O2 and a molecular weight of 351.11 g/mol. Its IUPAC name is 2-chloro-5-[[5-chloro-6-(difluoromethyl)pyrimidin-4-yl]methyl]-4-fluorobenzoic acid.

Molecular Properties

Compound Name2-chloro-5-[[5-chloro-6-(difluoromethyl)pyrimidin-4-yl]methyl]-4-fluorobenzoic acid
PubChem CID174453803
Molecular FormulaC13H7Cl2F3N2O2
Molecular Weight351.11 g/mol
Exact Mass349.98
IUPAC Name2-chloro-5-[[5-chloro-6-(difluoromethyl)pyrimidin-4-yl]methyl]-4-fluorobenzoic acid
SMILESO=C(O)c1cc(Cc2ncnc(C(F)F)c2Cl)c(F)cc1Cl
InChIInChI=1S/C13H7Cl2F3N2O2/c14-7-3-8(16)5(1-6(7)13(21)22)2-9-10(15)11(12(17)18)20-4-19-9/h1,3-4,12H,2H2,(H,21,22)
InChIKeyRFGINPUELYGCKV-UHFFFAOYSA-N
XLogP4.15
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.11
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-chloro-5-[[5-chloro-6-(difluoromethyl)pyrimidin-4-yl]methyl]-4-fluorobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[[5-chloro-6-(difluoromethyl)pyrimidin-4-yl]methyl]-4-fluorobenzoic acid?
The IUPAC name of 2-chloro-5-[[5-chloro-6-(difluoromethyl)pyrimidin-4-yl]methyl]-4-fluorobenzoic acid (CID 174453803) is 2-chloro-5-[[5-chloro-6-(difluoromethyl)pyrimidin-4-yl]methyl]-4-fluorobenzoic acid.
What is the SMILES notation for 2-chloro-5-[[5-chloro-6-(difluoromethyl)pyrimidin-4-yl]methyl]-4-fluorobenzoic acid?
The canonical SMILES for 2-chloro-5-[[5-chloro-6-(difluoromethyl)pyrimidin-4-yl]methyl]-4-fluorobenzoic acid is O=C(O)c1cc(Cc2ncnc(C(F)F)c2Cl)c(F)cc1Cl.
What is the InChIKey of 2-chloro-5-[[5-chloro-6-(difluoromethyl)pyrimidin-4-yl]methyl]-4-fluorobenzoic acid?
The InChIKey is RFGINPUELYGCKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7Cl2F3N2O2/c14-7-3-8(16)5(1-6(7)13(21)22)2-9-10(15)11(12(17)18)20-4-19-9/h1,3-4,12H,2H2,(H,21,22).
What are the key properties of 2-chloro-5-[[5-chloro-6-(difluoromethyl)pyrimidin-4-yl]methyl]-4-fluorobenzoic acid?
2-chloro-5-[[5-chloro-6-(difluoromethyl)pyrimidin-4-yl]methyl]-4-fluorobenzoic acid has a molecular weight of 351.11 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[[5-chloro-6-(difluoromethyl)pyrimidin-4-yl]methyl]-4-fluorobenzoic acid is sourced from PubChem (CID 174453803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).